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MMsINC code: MMs01320660

Type: Neutral
Formula: C₁₇H₁₅F₃N₇O₃+

SMILES:

FC(F)(F)c1nn(cc1)CC(=O)N\N=C(\c1cc([N+](=O)[O-])ccc1)/c1[nH+
]ccn1C

InChI:

InChI=1/C17H14F3N7O3/c1-25-8-6-21-16(25)15(11-3-2-4-12(9-11)27(29)30)23-22-14(28)10-26-7-5-13(24-26)17(18,19)20/h2-9H,10H2,1H3,(H,22,28)/p+1/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.513 kcal/mol

Physical Properties
Molecular Weight: 422.347 g/mol	logS: -4.2667	SlogP: 2.4686	Reactive groups: 0

Topological Properties
Globularity: 0.0890395	Sterimol/B1: 2.47635	Sterimol/B2: 4.22737	Sterimol/B3: 4.60353
Sterimol/B4: 10.3635	Sterimol/L: 17.5754

Surface and Volume Properties
Accessible surface: 666.899	Positive charged surface: 356.47	Negative charged surface: 310.43	Volume: 345.75
Hydrophobic surface: 312.555	Hydrophilic surface: 354.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01320661
ENAMINE-ZINC03233989